USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 77 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -109:sc= 0.0371 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.196 -0.253 -0.247 1.00 35.13 N ATOM 2 CA CYS A 1 2.002 -0.236 -1.461 1.00 1.21 C ATOM 3 C CYS A 1 2.224 1.194 -1.946 1.00 70.23 C ATOM 4 O CYS A 1 1.391 2.073 -1.724 1.00 51.02 O ATOM 5 CB CYS A 1 1.326 -1.060 -2.559 1.00 4.22 C ATOM 6 SG CYS A 1 -0.162 -0.281 -3.263 1.00 40.15 S ATOM 0 H1 CYS A 1 1.792 -0.521 0.562 1.00 35.13 H new ATOM 0 H2 CYS A 1 0.795 0.693 -0.083 1.00 35.13 H new ATOM 0 H3 CYS A 1 0.424 -0.942 -0.352 1.00 35.13 H new ATOM 0 HA CYS A 1 2.971 -0.677 -1.230 1.00 1.21 H new ATOM 0 HB2 CYS A 1 2.044 -1.237 -3.360 1.00 4.22 H new ATOM 0 HB3 CYS A 1 1.055 -2.034 -2.153 1.00 4.22 H new ATOM 11 N CYS A 2 3.353 1.419 -2.610 1.00 73.34 N ATOM 12 CA CYS A 2 3.686 2.740 -3.128 1.00 12.43 C ATOM 13 C CYS A 2 3.713 2.736 -4.653 1.00 41.44 C ATOM 14 O CYS A 2 4.028 1.722 -5.276 1.00 74.01 O ATOM 15 CB CYS A 2 5.041 3.197 -2.584 1.00 12.44 C ATOM 16 SG CYS A 2 5.352 2.708 -0.857 1.00 21.03 S ATOM 0 H CYS A 2 4.053 0.702 -2.802 1.00 73.34 H new ATOM 0 HA CYS A 2 2.915 3.437 -2.798 1.00 12.43 H new ATOM 0 HB2 CYS A 2 5.830 2.787 -3.214 1.00 12.44 H new ATOM 0 HB3 CYS A 2 5.104 4.283 -2.660 1.00 12.44 H new ATOM 21 N ARG A 3 3.382 3.877 -5.249 1.00 13.54 N ATOM 22 CA ARG A 3 3.367 4.006 -6.701 1.00 22.42 C ATOM 23 C ARG A 3 4.705 4.530 -7.214 1.00 1.33 C ATOM 24 O ARG A 3 5.410 3.844 -7.955 1.00 43.40 O ATOM 25 CB ARG A 3 2.238 4.940 -7.140 1.00 65.14 C ATOM 26 CG ARG A 3 0.923 4.225 -7.401 1.00 14.14 C ATOM 27 CD ARG A 3 0.089 4.114 -6.134 1.00 11.03 C ATOM 28 NE ARG A 3 -0.385 5.417 -5.674 1.00 63.12 N ATOM 29 CZ ARG A 3 -1.021 5.603 -4.523 1.00 52.42 C ATOM 30 NH1 ARG A 3 -1.258 4.576 -3.719 1.00 55.31 N ATOM 31 NH2 ARG A 3 -1.421 6.820 -4.174 1.00 73.54 N ATOM 0 H ARG A 3 3.120 4.726 -4.748 1.00 13.54 H new ATOM 0 HA ARG A 3 3.197 3.017 -7.127 1.00 22.42 H new ATOM 0 HB2 ARG A 3 2.084 5.697 -6.371 1.00 65.14 H new ATOM 0 HB3 ARG A 3 2.543 5.464 -8.046 1.00 65.14 H new ATOM 0 HG2 ARG A 3 0.360 4.764 -8.163 1.00 14.14 H new ATOM 0 HG3 ARG A 3 1.121 3.229 -7.796 1.00 14.14 H new ATOM 0 HD2 ARG A 3 -0.765 3.462 -6.318 1.00 11.03 H new ATOM 0 HD3 ARG A 3 0.683 3.647 -5.349 1.00 11.03 H new ATOM 0 HE ARG A 3 -0.218 6.228 -6.269 1.00 63.12 H new ATOM 0 HH11 ARG A 3 -0.952 3.640 -3.984 1.00 55.31 H new ATOM 0 HH12 ARG A 3 -1.747 4.722 -2.836 1.00 55.31 H new ATOM 0 HH21 ARG A 3 -1.240 7.613 -4.790 1.00 73.54 H new ATOM 0 HH22 ARG A 3 -1.909 6.962 -3.290 1.00 73.54 H new ATOM 45 N LEU A 4 5.048 5.750 -6.815 1.00 3.11 N ATOM 46 CA LEU A 4 6.302 6.368 -7.234 1.00 74.22 C ATOM 47 C LEU A 4 7.410 6.090 -6.224 1.00 43.20 C ATOM 48 O LEU A 4 8.561 5.867 -6.597 1.00 25.41 O ATOM 49 CB LEU A 4 6.117 7.877 -7.405 1.00 24.25 C ATOM 50 CG LEU A 4 5.658 8.345 -8.786 1.00 13.24 C ATOM 51 CD1 LEU A 4 6.734 8.076 -9.826 1.00 53.10 C ATOM 52 CD2 LEU A 4 4.355 7.662 -9.174 1.00 73.22 C ATOM 0 H LEU A 4 4.476 6.331 -6.202 1.00 3.11 H new ATOM 0 HA LEU A 4 6.592 5.933 -8.191 1.00 74.22 H new ATOM 0 HB2 LEU A 4 5.391 8.220 -6.668 1.00 24.25 H new ATOM 0 HB3 LEU A 4 7.063 8.367 -7.173 1.00 24.25 H new ATOM 0 HG LEU A 4 5.483 9.420 -8.745 1.00 13.24 H new ATOM 0 HD11 LEU A 4 6.389 8.416 -10.803 1.00 53.10 H new ATOM 0 HD12 LEU A 4 7.644 8.612 -9.556 1.00 53.10 H new ATOM 0 HD13 LEU A 4 6.942 7.007 -9.866 1.00 53.10 H new ATOM 0 HD21 LEU A 4 4.043 8.007 -10.160 1.00 73.22 H new ATOM 0 HD22 LEU A 4 4.503 6.582 -9.197 1.00 73.22 H new ATOM 0 HD23 LEU A 4 3.584 7.907 -8.443 1.00 73.22 H new ATOM 64 N ALA A 5 7.054 6.104 -4.944 1.00 2.23 N ATOM 65 CA ALA A 5 8.018 5.850 -3.880 1.00 72.30 C ATOM 66 C ALA A 5 8.299 4.358 -3.739 1.00 70.44 C ATOM 67 O ALA A 5 9.069 3.939 -2.875 1.00 3.34 O ATOM 68 CB ALA A 5 7.513 6.420 -2.563 1.00 12.01 C ATOM 0 H ALA A 5 6.105 6.289 -4.618 1.00 2.23 H new ATOM 0 HA ALA A 5 8.952 6.346 -4.144 1.00 72.30 H new ATOM 0 HB1 ALA A 5 8.243 6.223 -1.778 1.00 12.01 H new ATOM 0 HB2 ALA A 5 7.369 7.496 -2.663 1.00 12.01 H new ATOM 0 HB3 ALA A 5 6.564 5.950 -2.303 1.00 12.01 H new ATOM 74 N CYS A 6 7.669 3.558 -4.594 1.00 43.42 N ATOM 75 CA CYS A 6 7.850 2.112 -4.565 1.00 44.20 C ATOM 76 C CYS A 6 9.324 1.745 -4.713 1.00 42.42 C ATOM 77 O CYS A 6 9.746 0.658 -4.323 1.00 65.21 O ATOM 78 CB CYS A 6 7.035 1.453 -5.679 1.00 32.52 C ATOM 79 SG CYS A 6 7.953 1.219 -7.234 1.00 64.05 S ATOM 0 H CYS A 6 7.028 3.888 -5.316 1.00 43.42 H new ATOM 0 HA CYS A 6 7.498 1.746 -3.601 1.00 44.20 H new ATOM 0 HB2 CYS A 6 6.680 0.483 -5.330 1.00 32.52 H new ATOM 0 HB3 CYS A 6 6.153 2.062 -5.878 1.00 32.52 H new ATOM 84 N GLY A 7 10.103 2.662 -5.280 1.00 54.33 N ATOM 85 CA GLY A 7 11.520 2.417 -5.470 1.00 43.21 C ATOM 86 C GLY A 7 12.319 2.622 -4.198 1.00 64.44 C ATOM 87 O GLY A 7 13.482 2.222 -4.116 1.00 13.44 O ATOM 0 H GLY A 7 9.777 3.570 -5.611 1.00 54.33 H new ATOM 0 HA2 GLY A 7 11.665 1.397 -5.826 1.00 43.21 H new ATOM 0 HA3 GLY A 7 11.900 3.082 -6.245 1.00 43.21 H new ATOM 91 N LEU A 8 11.697 3.246 -3.205 1.00 2.43 N ATOM 92 CA LEU A 8 12.359 3.505 -1.930 1.00 54.04 C ATOM 93 C LEU A 8 12.129 2.355 -0.955 1.00 11.55 C ATOM 94 O LEU A 8 11.578 2.548 0.129 1.00 63.23 O ATOM 95 CB LEU A 8 11.848 4.813 -1.324 1.00 55.35 C ATOM 96 CG LEU A 8 12.394 6.099 -1.946 1.00 14.31 C ATOM 97 CD1 LEU A 8 11.322 7.178 -1.969 1.00 73.24 C ATOM 98 CD2 LEU A 8 13.620 6.580 -1.185 1.00 3.33 C ATOM 0 H LEU A 8 10.735 3.582 -3.257 1.00 2.43 H new ATOM 0 HA LEU A 8 13.430 3.592 -2.115 1.00 54.04 H new ATOM 0 HB2 LEU A 8 10.761 4.827 -1.404 1.00 55.35 H new ATOM 0 HB3 LEU A 8 12.089 4.816 -0.261 1.00 55.35 H new ATOM 0 HG LEU A 8 12.689 5.886 -2.974 1.00 14.31 H new ATOM 0 HD11 LEU A 8 11.729 8.086 -2.415 1.00 73.24 H new ATOM 0 HD12 LEU A 8 10.472 6.834 -2.558 1.00 73.24 H new ATOM 0 HD13 LEU A 8 10.996 7.389 -0.950 1.00 73.24 H new ATOM 0 HD21 LEU A 8 13.995 7.496 -1.641 1.00 3.33 H new ATOM 0 HD22 LEU A 8 13.350 6.776 -0.147 1.00 3.33 H new ATOM 0 HD23 LEU A 8 14.394 5.813 -1.220 1.00 3.33 H new ATOM 110 N GLY A 9 12.557 1.159 -1.346 1.00 22.02 N ATOM 111 CA GLY A 9 12.391 -0.004 -0.493 1.00 41.44 C ATOM 112 C GLY A 9 10.934 -0.349 -0.261 1.00 74.14 C ATOM 113 O GLY A 9 10.574 -0.884 0.788 1.00 53.41 O ATOM 0 H GLY A 9 13.016 0.974 -2.238 1.00 22.02 H new ATOM 0 HA2 GLY A 9 12.896 -0.858 -0.945 1.00 41.44 H new ATOM 0 HA3 GLY A 9 12.875 0.181 0.466 1.00 41.44 H new ATOM 117 N CYS A 10 10.091 -0.042 -1.242 1.00 61.11 N ATOM 118 CA CYS A 10 8.664 -0.321 -1.140 1.00 72.02 C ATOM 119 C CYS A 10 8.163 -1.057 -2.380 1.00 4.31 C ATOM 120 O CYS A 10 7.686 -0.438 -3.332 1.00 32.23 O ATOM 121 CB CYS A 10 7.881 0.980 -0.955 1.00 14.11 C ATOM 122 SG CYS A 10 6.071 0.771 -0.997 1.00 4.30 S ATOM 0 H CYS A 10 10.372 0.400 -2.117 1.00 61.11 H new ATOM 0 HA CYS A 10 8.505 -0.960 -0.271 1.00 72.02 H new ATOM 0 HB2 CYS A 10 8.162 1.428 -0.002 1.00 14.11 H new ATOM 0 HB3 CYS A 10 8.173 1.682 -1.736 1.00 14.11 H new ATOM 127 N HIS A 11 8.276 -2.381 -2.361 1.00 62.12 N ATOM 128 CA HIS A 11 7.835 -3.202 -3.483 1.00 54.11 C ATOM 129 C HIS A 11 7.093 -4.441 -2.991 1.00 14.11 C ATOM 130 O HIS A 11 7.200 -4.838 -1.831 1.00 34.24 O ATOM 131 CB HIS A 11 9.030 -3.616 -4.341 1.00 24.51 C ATOM 132 CG HIS A 11 10.323 -3.660 -3.586 1.00 0.43 C ATOM 133 ND1 HIS A 11 11.264 -2.654 -3.647 1.00 2.44 N ATOM 134 CD2 HIS A 11 10.828 -4.595 -2.748 1.00 11.25 C ATOM 135 CE1 HIS A 11 12.293 -2.969 -2.880 1.00 72.01 C ATOM 136 NE2 HIS A 11 12.053 -4.142 -2.323 1.00 32.23 N ATOM 0 H HIS A 11 8.669 -2.908 -1.581 1.00 62.12 H new ATOM 0 HA HIS A 11 7.151 -2.607 -4.089 1.00 54.11 H new ATOM 0 HB2 HIS A 11 8.836 -4.599 -4.770 1.00 24.51 H new ATOM 0 HB3 HIS A 11 9.128 -2.919 -5.173 1.00 24.51 H new ATOM 0 HD2 HIS A 11 10.356 -5.524 -2.466 1.00 11.25 H new ATOM 0 HE1 HIS A 11 13.179 -2.369 -2.734 1.00 72.01 H new ATOM 0 HE2 HIS A 11 12.676 -4.632 -1.681 1.00 32.23 H new ATOM 159 N CYS A 13 5.450 -2.675 -6.550 1.00 53.55 N ATOM 160 CA CYS A 13 4.750 -1.415 -6.777 1.00 24.44 C ATOM 161 C CYS A 13 3.330 -1.664 -7.275 1.00 33.21 C ATOM 162 O CYS A 13 3.071 -2.685 -7.925 1.00 34.02 O ATOM 163 CB CYS A 13 5.514 -0.558 -7.787 1.00 64.05 C ATOM 164 SG CYS A 13 7.324 -0.752 -7.709 1.00 41.24 S ATOM 0 HA CYS A 13 4.695 -0.882 -5.828 1.00 24.44 H new ATOM 0 HB2 CYS A 13 5.175 -0.811 -8.792 1.00 64.05 H new ATOM 0 HB3 CYS A 13 5.264 0.490 -7.621 1.00 64.05 H new ATOM 169 N CYS A 14 2.431 -0.737 -6.969 1.00 1.54 N ATOM 170 CA CYS A 14 1.029 -0.869 -7.366 1.00 75.21 C ATOM 171 C CYS A 14 0.826 -0.163 -8.715 1.00 14.10 C ATOM 172 O CYS A 14 1.232 0.986 -8.906 1.00 15.33 O ATOM 173 CB CYS A 14 0.139 -0.228 -6.295 1.00 13.25 C ATOM 174 SG CYS A 14 -0.417 -1.386 -4.986 1.00 1.23 S ATOM 0 H CYS A 14 2.644 0.114 -6.448 1.00 1.54 H new ATOM 0 HA CYS A 14 0.762 -1.921 -7.466 1.00 75.21 H new ATOM 0 HB2 CYS A 14 0.684 0.593 -5.830 1.00 13.25 H new ATOM 0 HB3 CYS A 14 -0.737 0.204 -6.778 1.00 13.25 H new